2DJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAT | CAA | sing | 1.43Å | 1.42Å | |
| OAT | CAW | sing | 1.36Å | 1.37Å | |
| CAN | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAP | sing | 1.38Å | 1.42Å | Aromatic |
| CAO | CBB | doub | 1.39Å | 1.34Å | Aromatic |
| CAP | CBA | doub | 1.40Å | 1.35Å | Aromatic |
| CBB | CBA | sing | 1.41Å | 1.36Å | Aromatic |
| CBB | N | sing | 1.38Å | 1.35Å | Aromatic |
| CBA | CAQ | sing | 1.42Å | 1.34Å | Aromatic |
| CA | N | sing | 1.47Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.50Å | |
| N | CAZ | sing | 1.38Å | 1.35Å | Aromatic |
| C | OXT | doub | 1.21Å | 1.25Å | |
| C | O | sing | 1.34Å | 1.27Å | |
| CAQ | CAZ | doub | 1.36Å | 1.34Å | Aromatic |
| CAZ | CAV | sing | 1.47Å | 1.33Å | |
| CAV | OAF | doub | 1.22Å | 1.24Å | |
| CAV | NAS | sing | 1.35Å | 1.33Å | |
| NAS | SBE | sing | 1.66Å | 1.62Å | |
| OAH | SBE | doub | 1.42Å | 1.54Å | |
| SBE | OAG | doub | 1.42Å | 1.55Å | |
| SBE | CAY | sing | 1.76Å | 1.70Å | |
| CAY | CAM | doub | 1.38Å | 1.40Å | Aromatic |
| CAY | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAM | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | CAX | doub | 1.38Å | 1.42Å | Aromatic |
| CAJ | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CBD | sing | 1.51Å | 1.38Å | |
| CAC | CBD | sing | 1.53Å | 1.52Å | |
| CBD | CAD | sing | 1.53Å | 1.52Å | |
| CBD | CAB | sing | 1.53Å | 1.53Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.08Å | 1.08Å | |
| CAN | H5 | sing | 1.08Å | 1.08Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAP | H9 | sing | 1.08Å | 1.08Å | |
| CAQ | H10 | sing | 1.08Å | 1.08Å | |
| NAS | H11 | sing | 0.97Å | 1.00Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| CAJ | H13 | sing | 1.08Å | 1.08Å | |
| CAC | H14 | sing | 1.09Å | 1.10Å | |
| CAC | H15 | sing | 1.09Å | 1.10Å | |
| CAC | H16 | sing | 1.09Å | 1.10Å | |
| CAD | H17 | sing | 1.09Å | 1.10Å | |
| CAD | H18 | sing | 1.09Å | 1.10Å | |
| CAD | H19 | sing | 1.09Å | 1.10Å | |
| CAB | H20 | sing | 1.09Å | 1.10Å | |
| CAB | H21 | sing | 1.09Å | 1.10Å | |
| CAB | H22 | sing | 1.09Å | 1.10Å | |
| CAK | H23 | sing | 1.08Å | 1.08Å | |
| CAM | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAT | CAW | 120.1° | 117.0° |
| OAT | CAA | H6 | 109.5° | 109.5° |
| OAT | CAA | H7 | 109.4° | 109.5° |
| OAT | CAA | H8 | 109.5° | 109.5° |
| OAT | CAW | CAN | 117.0° | 119.9° |
| OAT | CAW | CAP | 125.0° | 119.8° |
| CAW | CAN | CAO | 118.9° | 120.6° |
| CAN | CAW | CAP | 117.9° | 120.3° |
| CAW | CAN | H5 | 120.6° | 119.7° |
| CAN | CAO | CBB | 121.5° | 120.1° |
| CAN | CAO | H4 | 119.3° | 120.0° |
| CAO | CAN | H5 | 120.6° | 119.7° |
| CAW | CAP | CBA | 120.6° | 119.7° |
| CAW | CAP | H9 | 119.7° | 120.2° |
| CAO | CBB | CBA | 120.6° | 119.6° |
| CAO | CBB | N | 129.9° | 133.0° |
| CBB | CAO | H4 | 119.3° | 120.0° |
| CAP | CBA | CBB | 120.5° | 119.7° |
| CAP | CBA | CAQ | 132.0° | 133.4° |
| CBA | CAP | H9 | 119.7° | 120.1° |
| CBA | CBB | N | 109.4° | 107.3° |
| CBB | CBA | CAQ | 107.5° | 107.0° |
| CBB | N | CA | 123.0° | 125.6° |
| CBB | N | CAZ | 105.4° | 108.8° |
| CBA | CAQ | CAZ | 107.3° | 107.8° |
| CBA | CAQ | H10 | 126.4° | 126.1° |
| N | CA | C | 115.2° | 109.4° |
| CA | N | CAZ | 131.5° | 125.6° |
| N | CA | H2 | 108.0° | 109.4° |
| N | CA | H3 | 108.0° | 109.5° |
| CA | C | OXT | 115.5° | 120.0° |
| CA | C | O | 117.2° | 120.0° |
| C | CA | H2 | 108.0° | 109.4° |
| C | CA | H3 | 108.0° | 109.5° |
| N | CAZ | CAQ | 110.3° | 109.1° |
| N | CAZ | CAV | 123.7° | 125.5° |
| OXT | C | O | 127.3° | 120.0° |
| C | O | H1 | 109.5° | 116.9° |
| CAQ | CAZ | CAV | 125.8° | 125.4° |
| CAZ | CAQ | H10 | 126.3° | 126.1° |
| CAZ | CAV | OAF | 122.5° | 120.0° |
| CAZ | CAV | NAS | 114.1° | 120.0° |
| OAF | CAV | NAS | 122.9° | 120.0° |
| CAV | NAS | SBE | 114.7° | 120.0° |
| CAV | NAS | H11 | 122.6° | 120.0° |
| NAS | SBE | OAH | 105.6° | 106.4° |
| NAS | SBE | OAG | 110.1° | 106.4° |
| NAS | SBE | CAY | 113.6° | 107.2° |
| SBE | NAS | H11 | 122.7° | 120.0° |
| OAH | SBE | OAG | 112.5° | 123.1° |
| OAH | SBE | CAY | 105.0° | 106.4° |
| OAG | SBE | CAY | 110.0° | 106.4° |
| SBE | CAY | CAM | 122.5° | 120.0° |
| SBE | CAY | CAL | 115.8° | 120.0° |
| CAM | CAY | CAL | 121.6° | 120.0° |
| CAY | CAM | CAK | 118.9° | 120.0° |
| CAY | CAM | H24 | 120.6° | 120.0° |
| CAY | CAL | CAJ | 120.1° | 119.9° |
| CAY | CAL | H12 | 119.9° | 120.0° |
| CAM | CAK | CAX | 118.8° | 120.0° |
| CAM | CAK | H23 | 120.6° | 120.0° |
| CAK | CAM | H24 | 120.6° | 120.0° |
| CAL | CAJ | CAX | 119.9° | 120.0° |
| CAJ | CAL | H12 | 120.0° | 120.0° |
| CAL | CAJ | H13 | 120.1° | 120.0° |
| CAK | CAX | CAJ | 120.7° | 120.0° |
| CAK | CAX | CBD | 125.0° | 120.0° |
| CAX | CAK | H23 | 120.6° | 120.0° |
| CAJ | CAX | CBD | 114.3° | 120.0° |
| CAX | CAJ | H13 | 120.0° | 120.0° |
| CAX | CBD | CAC | 110.0° | 109.5° |
| CAX | CBD | CAD | 111.8° | 109.5° |
| CAX | CBD | CAB | 106.1° | 109.5° |
| CAC | CBD | CAD | 108.6° | 109.5° |
| CAC | CBD | CAB | 111.2° | 109.5° |
| CBD | CAC | H14 | 109.5° | 109.5° |
| CBD | CAC | H15 | 109.5° | 109.5° |
| CBD | CAC | H16 | 109.5° | 109.5° |
| CAD | CBD | CAB | 109.1° | 109.5° |
| CBD | CAD | H17 | 109.5° | 109.5° |
| CBD | CAD | H18 | 109.5° | 109.5° |
| CBD | CAD | H19 | 109.4° | 109.5° |
| CBD | CAB | H20 | 109.5° | 109.5° |
| CBD | CAB | H21 | 109.5° | 109.4° |
| CBD | CAB | H22 | 109.5° | 109.5° |
| H2 | CA | H3 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.4° |
| H6 | CAA | H8 | 109.4° | 109.4° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H14 | CAC | H15 | 109.4° | 109.4° |
| H14 | CAC | H16 | 109.5° | 109.5° |
| H15 | CAC | H16 | 109.5° | 109.5° |
| H17 | CAD | H18 | 109.5° | 109.4° |
| H17 | CAD | H19 | 109.4° | 109.5° |
| H18 | CAD | H19 | 109.5° | 109.5° |
| H20 | CAB | H21 | 109.4° | 109.4° |
| H20 | CAB | H22 | 109.5° | 109.5° |
| H21 | CAB | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAT | CAW | CAN | 125.1° | 0.0° |
| CAA | OAT | CAW | CAP | 57.4° | 180.0° |
| OAT | CAA | H6 | H7 | 120.0° | 120.1° |
| OAT | CAA | H6 | H8 | 120.0° | 120.0° |
| OAT | CAA | H7 | H8 | 120.0° | 120.1° |
| OAT | CAW | CAN | CAP | 177.8° | 179.9° |
| OAT | CAW | CAN | CAO | 179.5° | 180.0° |
| OAT | CAW | CAP | CBA | 179.1° | 180.0° |
| OAT | CAW | CAN | H5 | 0.5° | 0.0° |
| CAW | OAT | CAA | H6 | 180.0° | 180.0° |
| CAW | OAT | CAA | H7 | 60.0° | 60.0° |
| CAW | OAT | CAA | H8 | 60.0° | 60.0° |
| OAT | CAW | CAP | H9 | 0.9° | 0.1° |
| CAW | CAN | CAO | H5 | 180.0° | 180.0° |
| CAW | CAN | CAO | CBB | 1.2° | 0.0° |
| CAN | CAW | CAP | CBA | 1.5° | 0.1° |
| CAW | CAN | CAO | H4 | 178.8° | 179.9° |
| CAN | CAW | CAP | H9 | 178.5° | 180.0° |
| CAO | CAN | CAW | CAP | 1.7° | 0.1° |
| CAN | CAO | CBB | H4 | 180.0° | 179.9° |
| CAN | CAO | CBB | CBA | 0.3° | 0.1° |
| CAN | CAO | CBB | N | 179.5° | 180.0° |
| CAW | CAP | CBA | H9 | 180.0° | 179.9° |
| CAW | CAP | CBA | CBB | 0.6° | 0.0° |
| CAW | CAP | CBA | CAQ | 179.2° | 179.9° |
| CAP | CAW | CAN | H5 | 178.2° | 180.0° |
| CAO | CBB | CBA | CAP | 0.0° | 0.0° |
| CAO | CBB | CBA | N | 179.8° | 180.0° |
| CAO | CBB | CBA | CAQ | 179.9° | 180.0° |
| CAO | CBB | N | CA | 2.1° | 0.1° |
| CAO | CBB | N | CAZ | 178.5° | 179.7° |
| CBB | CAO | CAN | H5 | 178.8° | 179.9° |
| CAP | CBA | CBB | CAQ | 179.8° | 180.0° |
| CAP | CBA | CBB | N | 179.8° | 180.0° |
| CAP | CBA | CAQ | CAZ | 178.6° | 179.8° |
| CAP | CBA | CAQ | H10 | 1.4° | 0.0° |
| CBA | CBB | N | CA | 178.1° | 180.0° |
| CBA | CBB | N | CAZ | 1.7° | 0.2° |
| CBB | CBA | CAQ | CAZ | 1.2° | 0.3° |
| CBA | CBB | CAO | H4 | 179.7° | 180.0° |
| CBB | CBA | CAP | H9 | 179.3° | 179.9° |
| CBB | CBA | CAQ | H10 | 178.8° | 180.0° |
| N | CBB | CBA | CAQ | 0.3° | 0.0° |
| CBB | N | CA | CAZ | 175.3° | 179.8° |
| CBB | N | CA | C | 123.7° | 94.9° |
| CBB | N | CAZ | CAQ | 2.5° | 0.4° |
| CBB | N | CAZ | CAV | 177.7° | 179.7° |
| CBB | N | CA | H2 | 115.5° | 145.2° |
| CBB | N | CA | H3 | 2.8° | 25.2° |
| N | CBB | CAO | H4 | 0.5° | 0.1° |
| CBA | CAQ | CAZ | N | 2.3° | 0.4° |
| CBA | CAQ | CAZ | H10 | 180.0° | 179.8° |
| CBA | CAQ | CAZ | CAV | 177.4° | 179.7° |
| CAQ | CBA | CAP | H9 | 0.9° | 0.0° |
| N | CA | C | H2 | 120.8° | 119.9° |
| N | CA | C | H3 | 120.8° | 120.1° |
| N | CA | C | OXT | 20.7° | 0.0° |
| N | CA | C | O | 162.2° | 180.0° |
| CA | N | CAZ | CAQ | 178.4° | 179.8° |
| CA | N | CAZ | CAV | 6.4° | 0.1° |
| N | CA | H2 | H3 | 117.4° | 120.1° |
| C | CA | N | CAZ | 61.0° | 84.9° |
| CA | C | OXT | O | 176.7° | 179.9° |
| CA | C | O | H1 | 176.7° | 180.0° |
| C | CA | H2 | H3 | 117.4° | 120.0° |
| N | CAZ | CAQ | CAV | 175.1° | 179.9° |
| N | CAZ | CAV | OAF | 38.1° | 4.9° |
| N | CAZ | CAV | NAS | 133.5° | 175.2° |
| CAZ | N | CA | H2 | 59.8° | 35.0° |
| CAZ | N | CA | H3 | 178.2° | 155.0° |
| N | CAZ | CAQ | H10 | 177.7° | 179.8° |
| OXT | C | O | H1 | 0.0° | 0.0° |
| OXT | C | CA | H2 | 141.5° | 119.9° |
| OXT | C | CA | H3 | 100.2° | 120.1° |
| O | C | CA | H2 | 41.4° | 60.0° |
| O | C | CA | H3 | 76.9° | 60.0° |
| CAQ | CAZ | CAV | OAF | 147.4° | 175.0° |
| CAQ | CAZ | CAV | NAS | 41.0° | 5.0° |
| CAZ | CAV | OAF | NAS | 170.9° | 180.0° |
| CAZ | CAV | NAS | SBE | 173.9° | 174.9° |
| CAV | CAZ | CAQ | H10 | 2.6° | 0.0° |
| CAZ | CAV | NAS | H11 | 6.1° | 5.1° |
| OAF | CAV | NAS | SBE | 2.3° | 5.1° |
| OAF | CAV | NAS | H11 | 177.7° | 174.9° |
| CAV | NAS | SBE | H11 | 180.0° | 180.0° |
| CAV | NAS | SBE | OAH | 41.3° | 48.6° |
| CAV | NAS | SBE | OAG | 163.0° | 178.6° |
| CAV | NAS | SBE | CAY | 73.2° | 65.0° |
| NAS | SBE | OAH | OAG | 120.1° | 122.9° |
| NAS | SBE | OAH | CAY | 120.3° | 114.1° |
| NAS | SBE | OAG | CAY | 125.9° | 114.1° |
| NAS | SBE | CAY | CAM | 86.2° | 90.0° |
| NAS | SBE | CAY | CAL | 96.2° | 89.7° |
| OAH | SBE | OAG | CAY | 116.6° | 122.9° |
| OAH | SBE | CAY | CAM | 28.6° | 156.5° |
| OAH | SBE | CAY | CAL | 149.0° | 23.9° |
| OAH | SBE | NAS | H11 | 138.7° | 131.5° |
| OAG | SBE | CAY | CAM | 149.9° | 23.6° |
| OAG | SBE | CAY | CAL | 27.7° | 156.7° |
| OAG | SBE | NAS | H11 | 17.0° | 1.4° |
| SBE | CAY | CAM | CAL | 177.5° | 179.7° |
| SBE | CAY | CAM | CAK | 178.3° | 179.8° |
| SBE | CAY | CAL | CAJ | 178.1° | 180.0° |
| CAY | SBE | NAS | H11 | 106.8° | 115.0° |
| SBE | CAY | CAL | H12 | 1.9° | 0.0° |
| SBE | CAY | CAM | H24 | 1.7° | 0.0° |
| CAY | CAM | CAK | H24 | 180.0° | 179.8° |
| CAM | CAY | CAL | CAJ | 0.4° | 0.3° |
| CAY | CAM | CAK | CAX | 0.6° | 0.5° |
| CAM | CAY | CAL | H12 | 179.6° | 179.7° |
| CAY | CAM | CAK | H23 | 179.4° | 179.8° |
| CAL | CAY | CAM | CAK | 0.9° | 0.5° |
| CAY | CAL | CAJ | H12 | 180.0° | 180.0° |
| CAY | CAL | CAJ | CAX | 0.3° | 0.0° |
| CAY | CAL | CAJ | H13 | 179.7° | 179.9° |
| CAL | CAY | CAM | H24 | 179.1° | 179.7° |
| CAM | CAK | CAX | H23 | 180.0° | 179.8° |
| CAM | CAK | CAX | CAJ | 0.1° | 0.2° |
| CAM | CAK | CAX | CBD | 179.7° | 179.8° |
| CAL | CAJ | CAX | CAK | 0.6° | 0.1° |
| CAL | CAJ | CAX | H13 | 180.0° | 179.9° |
| CAL | CAJ | CAX | CBD | 179.2° | 180.0° |
| CAK | CAX | CAJ | CBD | 179.8° | 180.0° |
| CAK | CAX | CBD | CAC | 79.6° | 120.0° |
| CAK | CAX | CBD | CAD | 41.1° | 120.0° |
| CAK | CAX | CBD | CAB | 160.0° | 0.0° |
| CAK | CAX | CAJ | H13 | 179.5° | 180.0° |
| CAX | CAK | CAM | H24 | 179.4° | 179.8° |
| CAJ | CAX | CBD | CAC | 100.2° | 60.0° |
| CAJ | CAX | CBD | CAD | 139.1° | 60.0° |
| CAJ | CAX | CBD | CAB | 20.3° | 180.0° |
| CAX | CAJ | CAL | H12 | 179.7° | 180.0° |
| CAJ | CAX | CAK | H23 | 179.9° | 180.0° |
| CAX | CBD | CAC | CAD | 122.7° | 120.0° |
| CAX | CBD | CAC | CAB | 117.2° | 120.0° |
| CAX | CBD | CAD | CAB | 117.0° | 120.0° |
| CBD | CAX | CAJ | H13 | 0.8° | 0.0° |
| CAX | CBD | CAC | H14 | 180.0° | 60.0° |
| CAX | CBD | CAC | H15 | 60.0° | 180.0° |
| CAX | CBD | CAC | H16 | 60.0° | 60.0° |
| CAX | CBD | CAD | H17 | 180.0° | 60.0° |
| CAX | CBD | CAD | H18 | 60.0° | 180.0° |
| CAX | CBD | CAD | H19 | 60.0° | 60.0° |
| CAX | CBD | CAB | H20 | 180.0° | 60.0° |
| CAX | CBD | CAB | H21 | 60.0° | 180.0° |
| CAX | CBD | CAB | H22 | 60.0° | 60.0° |
| CBD | CAX | CAK | H23 | 0.3° | 0.0° |
| CAC | CBD | CAD | CAB | 121.4° | 120.0° |
| CBD | CAC | H14 | H15 | 120.0° | 120.0° |
| CBD | CAC | H14 | H16 | 120.0° | 120.0° |
| CBD | CAC | H15 | H16 | 120.0° | 120.0° |
| CAC | CBD | CAD | H17 | 58.5° | 180.0° |
| CAC | CBD | CAD | H18 | 61.5° | 60.0° |
| CAC | CBD | CAD | H19 | 178.4° | 60.0° |
| CAC | CBD | CAB | H20 | 60.4° | 60.0° |
| CAC | CBD | CAB | H21 | 179.6° | 60.0° |
| CAC | CBD | CAB | H22 | 59.6° | 180.0° |
| CAD | CBD | CAC | H14 | 57.4° | 60.0° |
| CAD | CBD | CAC | H15 | 177.3° | 60.0° |
| CAD | CBD | CAC | H16 | 62.7° | 180.0° |
| CBD | CAD | H17 | H18 | 120.0° | 120.0° |
| CBD | CAD | H17 | H19 | 120.0° | 120.1° |
| CBD | CAD | H18 | H19 | 120.0° | 120.1° |
| CAD | CBD | CAB | H20 | 59.4° | 180.0° |
| CAD | CBD | CAB | H21 | 60.6° | 60.0° |
| CAD | CBD | CAB | H22 | 179.4° | 60.0° |
| CAB | CBD | CAC | H14 | 62.8° | 180.0° |
| CAB | CBD | CAC | H15 | 57.2° | 60.0° |
| CAB | CBD | CAC | H16 | 177.2° | 60.0° |
| CAB | CBD | CAD | H17 | 63.0° | 60.0° |
| CAB | CBD | CAD | H18 | 177.0° | 60.0° |
| CAB | CBD | CAD | H19 | 57.0° | 180.0° |
| CBD | CAB | H20 | H21 | 120.0° | 119.9° |
| CBD | CAB | H20 | H22 | 120.0° | 120.0° |
| CBD | CAB | H21 | H22 | 120.0° | 120.0° |
| H4 | CAO | CAN | H5 | 1.2° | 0.0° |
| H6 | CAA | H7 | H8 | 120.0° | 119.9° |
| H12 | CAL | CAJ | H13 | 0.3° | 0.1° |
| H14 | CAC | H15 | H16 | 120.0° | 120.0° |
| H17 | CAD | H18 | H19 | 120.0° | 119.9° |
| H20 | CAB | H21 | H22 | 120.0° | 120.0° |
| H23 | CAK | CAM | H24 | 0.6° | 0.0° |
